MMsINC Database Search


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MMsINC code: MMs00657482

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

o1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C18H21N3O3/c1-2-17(22)21-11-9-20(10-12-21)15-7-5-14(6-8-15)19-18(23)16-4-3-13-24-16/h3-8,13H,2,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.9 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.4584	SlogP: 2.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0338775	Sterimol/B1: 2.29585	Sterimol/B2: 3.825	Sterimol/B3: 4.14585
Sterimol/B4: 5.08471	Sterimol/L: 20.2736

Surface and Volume Properties
Accessible surface: 596.739	Positive charged surface: 387.072	Negative charged surface: 209.667	Volume: 315.375
Hydrophobic surface: 479.086	Hydrophilic surface: 117.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.